We’re excited to welcome a new member to the Matter Lab: El AgenteQ Specialty: Quantum Chemistry Operating mode: 24/7. No coffee. No ego. Just results and electrons. Contributions: arxiv.org/abs/2505.02484 [1/6]

Congratulations to Dr. @gkwt.bsky.social for a successful thesis defense 🎉🎉🎉

SO MANY STAND UP FOR SCIENCE EVENTS TO CHOOSE FROM—153 and COUNTING! To get more information on our local events and to register your own, head to www.standupforscience2025.org/local-event-information/ ☀️⬇️🌎

As some of us go out to Stand Up for Science today, we should be aware and cognizant of folks who cannot make it today, either due to concerns about immigration status or due to accessibility reasons. If we can make it then we are doing it for them too. they are with us in their hearts.

Super super excited to share our work SuperDiff 🦹‍♀️ for superimposing pretrained diffusion models at inference time 💪 Check out the 🧵 to see how we superimposed proteins as well as images, all thanks to a fast new density estimator. Curious to see what 🍩 & 🗺️ would produce?

Kirill Neklyudov@k-neklyudov.bsky.social · 2y ago

🧵(1/7) Have you ever wanted to combine different pre-trained diffusion models but don't have time or data to retrain a new, bigger model? 🚀 Introducing SuperDiff 🦹‍♀️ – a principled method for efficiently combining multiple pre-trained diffusion models solely during inference!

Check out our work on stereochemistry-aware molecular generative models! We add stereochemistry to benchmark oracles: rediscovery, docking, CD spectra (new!) & compare stereo/non-stereo models. More 👇 w/ Edwin Yu, Naruki Yoshikawa, @valencekjell.com @aspuru.bsky.social ➡️ doi.org/10.26434/che...

Stereochemistry-aware string-based molecular generation

This study investigates the impact of incorporating stereochemical information, a crucial aspect of computational drug discovery and materials design, in molecular generative modelling. We present a c...

chemrxiv.org